[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H13Cl3N2O5 — CID 4527386

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(OC(=O)C1(C)CC1(Cl)Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H13Cl3N2O5/c1-7(24-12(21)13(2)6-14(13,16)17)11(20)18-10-5-8(19(22)23)3-4-9(10)15/h3-5,7H,6H2,1-2H3,(H,18,20)
InChIKeyOKAGPDDCLHYSIU-UHFFFAOYSA-N
MW395.63 g/mol
LogP3.70
Rot. Bonds5

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 4527386) has the molecular formula C14H13Cl3N2O5 and a molecular weight of 395.63 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID4527386
Molecular FormulaC14H13Cl3N2O5
Molecular Weight395.63 g/mol
Exact Mass393.99
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(OC(=O)C1(C)CC1(Cl)Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H13Cl3N2O5/c1-7(24-12(21)13(2)6-14(13,16)17)11(20)18-10-5-8(19(22)23)3-4-9(10)15/h3-5,7H,6H2,1-2H3,(H,18,20)
InChIKeyOKAGPDDCLHYSIU-UHFFFAOYSA-N
XLogP3.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2585873
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
2-(2-bromo-4-chlorophenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 3950317
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 4527386) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC(OC(=O)C1(C)CC1(Cl)Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is OKAGPDDCLHYSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2O5/c1-7(24-12(21)13(2)6-14(13,16)17)11(20)18-10-5-8(19(22)23)3-4-9(10)15/h3-5,7H,6H2,1-2H3,(H,18,20).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 395.63 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 4527386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).